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- Title
QUANTUM-CHEMICAL CALCULATION OF NONLINEAR GRAPHENE MOLECULES BY THE MNDO METHOD.
- Authors
BABKIN, V. A.; ANDREEV, D. S.; IGNATOV, A. V.; BELOUSOVA, V. S.; LEBEDEV, N. G.; FEDUNOV, R. G.; TITOVA, E. S.; RAKHIMOV, A. I.; ARTSIS, M. I.; ZAIKOV, G. E.
- Abstract
The first quantum-chemical calculation of the molecules 22, 124 and 200 hexagons by the method MNDO was performed with optimisation of the geometry for all parameters by a standard gradient method. The optimised geometric and electronic structures of 22, 124 and 200 hexagons were obtained and their acid strength was theoretically evaluated (pKa = 33). It was found that the molecules belong to the class of very weak CH-acids (pKa > 14).
- Subjects
GRAPHENE; ELECTRONIC structure; MOLECULES; HEXAGONS
- Publication
Oxidation Communications, 2020, Vol 43, Issue 1, p14
- ISSN
0209-4541
- Publication type
Article